smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)CCCN1c1ccccc1 28766608 536307017 /nfs/dbraw/zinc/30/70/17/536307017.db2.gz XXWKRGHNNLRWJV-UHFFFAOYSA-N 0 0 190.246 1.660 1 0 ADAFRN CC1O[C@@H](C)[C@@H](C)O1 14822471 572021434 /nfs/dbraw/zinc/02/14/34/572021434.db2.gz HLEXJAVJCZLRTH-XEAPYIEGSA-N 0 0 116.160 1.156 1 0 endogenous,in-man ADAFRN Cc1n[nH]cc1-c1cnc2[nH]ccc2n1 473151206 757241038 /nfs/dbraw/zinc/24/10/38/757241038.db2.gz ODDKYYQCNSSSFJ-UHFFFAOYSA-N 0 0 199.217 1.656 1 0 ADAFRN CC(C)[C@@H]1CCC(=O)O1 13462720 571943297 /nfs/dbraw/zinc/94/32/97/571943297.db2.gz XTFLBVQDKFPSCS-LURJTMIESA-N 0 0 128.171 1.348 1 0 ADAFRN Cc1cc(N)cc(C)c1CO 84845527 573922512 /nfs/dbraw/zinc/92/25/12/573922512.db2.gz BVGOCFAUBIIXDA-UHFFFAOYSA-N 0 0 151.209 1.378 1 0 ADAFRN CC1=C2COC[C@H](C)[C@H]2C[C@@H]1O 70454427 560048494 /nfs/dbraw/zinc/04/84/94/560048494.db2.gz ARNWFAZETRLOCG-IONOHQLYSA-N 0 0 168.236 1.350 1 0 biogenic,in-vitro ADAFRN CCC/C=C/NO 95914252 560055920 /nfs/dbraw/zinc/05/59/20/560055920.db2.gz QZGPCECOGDDDBS-SNAWJCMRSA-N 0 0 101.149 1.279 1 0 biogenic,in-vitro ADAFRN C[C@H]1C=C(CO)[C@@H]2COCC[C@H]12 95912078 560057624 /nfs/dbraw/zinc/05/76/24/560057624.db2.gz WDYQWWXADKGRQL-SFGNSQDASA-N 0 0 168.236 1.208 1 0 biogenic,in-vitro ADAFRN Oc1cc(O)c2c(c1)C[C@H]1CC[C@@H]2O1 95909879 560059442 /nfs/dbraw/zinc/05/94/42/560059442.db2.gz LRCIIRZKMFWXNF-SCZZXKLOSA-N 0 0 192.214 1.874 1 0 biogenic,in-vitro ADAFRN CC1(C)[C@H]2CC[C@]1(C)[C@@](O)(CO)C2 85545675 560070784 /nfs/dbraw/zinc/07/07/84/560070784.db2.gz DDBAZKYLKGAAME-LSJOCFKGSA-N 0 0 184.279 1.556 1 0 biogenic,in-vitro ADAFRN C=C1C=COC(C)C1=O 85511979 560073612 /nfs/dbraw/zinc/07/36/12/560073612.db2.gz LGNMFPIKHFGZAK-UHFFFAOYSA-N 0 0 124.139 1.876 1 0 biogenic,in-vitro ADAFRN CC1(C)[C@H]2CC[C@H](C2)[C@]1(O)CO 33961493 560087589 /nfs/dbraw/zinc/08/75/89/560087589.db2.gz AVCGLLALGWYORY-QXFUBDJGSA-N 0 0 170.252 1.166 1 0 biogenic,in-vitro ADAFRN C[C@@H]1CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@@H]12 33832016 560088518 /nfs/dbraw/zinc/08/85/18/560088518.db2.gz DUQRVHURUWMFMN-SQXHDICFSA-N 0 0 170.252 1.633 1 0 biogenic,in-vitro ADAFRN C[C@H]1CO[C@@]2(C)CC[C@@H]1[C@@H]2CO 33831707 560088699 /nfs/dbraw/zinc/08/86/99/560088699.db2.gz FGKHFTMVWRRKQK-XKNYDFJKSA-N 0 0 170.252 1.430 1 0 biogenic,in-vitro ADAFRN OCc1ccc2ccocc1-2 24554044 560091388 /nfs/dbraw/zinc/09/13/88/560091388.db2.gz DNPKCNWKZWLJEM-UHFFFAOYSA-N 0 0 148.161 1.877 1 0 biogenic,in-vitro ADAFRN CC1(C)O[C@@]2(C)CC[C@@H]1CC(=O)O2 902150 560180001 /nfs/dbraw/zinc/18/00/01/560180001.db2.gz KAUZXNDCPVMFCH-XCBNKYQSSA-N 0 0 184.235 1.855 1 0 in-vitro ADAFRN CC1=N[C@@H]2CC(=O)[C@H]1[C@H](C)C2 4098590 560195905 /nfs/dbraw/zinc/19/59/05/560195905.db2.gz XWZBTIGBVQYTRB-SHRPOTNHSA-N 0 0 151.209 1.445 1 0 in-vitro ADAFRN CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O 4654616 560198823 /nfs/dbraw/zinc/19/88/23/560198823.db2.gz UDJVKSCOEHSXBZ-QUBYGPBYSA-N 0 0 182.219 1.307 1 0 in-vitro ADAFRN O=NN1CSCSC1 5134805 560200829 /nfs/dbraw/zinc/20/08/29/560200829.db2.gz HAGCCDDROWPBPR-UHFFFAOYSA-N 0 0 150.228 1.322 1 0 in-vitro ADAFRN CC1(C)[C@@H]2CC(=O)[C@@]1(C)[C@H](O)C2 5456452 560202236 /nfs/dbraw/zinc/20/22/36/560202236.db2.gz UNOCSJVDJYDPTN-NYNCVSEMSA-N 0 0 168.236 1.373 1 0 in-vitro ADAFRN CC1=CC[C@H]2[C@@H](C)C(=O)O[C@@]12C 13307860 560214094 /nfs/dbraw/zinc/21/40/94/560214094.db2.gz ORSRMFUEDMCTJU-WEDXCCLWSA-N 0 0 166.220 1.904 1 0 biogenic,in-vitro ADAFRN CC1=CC[C@H]2[C@H](C)C(=O)O[C@@]12C 13307862 560214117 /nfs/dbraw/zinc/21/41/17/560214117.db2.gz ORSRMFUEDMCTJU-NRPADANISA-N 0 0 166.220 1.904 1 0 biogenic,in-vitro ADAFRN C[C@@]12C[C@H]3OCC[C@]3(CCO1)O2 13380093 560215824 /nfs/dbraw/zinc/21/58/24/560215824.db2.gz VDNOJCIJTVZCTC-IWSPIJDZSA-N 0 0 170.208 1.071 1 0 biogenic,in-vitro ADAFRN CC(C)(O)/C=C/CC1=CCOC1 13460538 560217063 /nfs/dbraw/zinc/21/70/63/560217063.db2.gz WBIIXMRCWVCCBN-ZZXKWVIFSA-N 0 0 168.236 1.660 1 0 biogenic,in-vitro ADAFRN O[C@@H]1[C@H](O)CC=C[C@@H]1c1ccccc1 13539865 560219109 /nfs/dbraw/zinc/21/91/09/560219109.db2.gz XONDYKPFRMLYJM-UTUOFQBUSA-N 0 0 190.242 1.452 1 0 in-vitro ADAFRN O[C@H]1[C@H](c2ccccc2)C=CC[C@H]1O 13539863 560219142 /nfs/dbraw/zinc/21/91/42/560219142.db2.gz XONDYKPFRMLYJM-TUAOUCFPSA-N 0 0 190.242 1.452 1 0 in-vitro ADAFRN CC1=C2C(=O)OC[C@H](C)[C@H]2CC1 14613109 560223013 /nfs/dbraw/zinc/22/30/13/560223013.db2.gz BDXDSAWGUGHUQP-JGVFFNPUSA-N 0 0 166.220 1.906 1 0 biogenic,in-vitro ADAFRN COc1cccc2[nH]c(CCO)nc12 143374524 1169212983 /nfs/dbraw/zinc/21/29/83/1169212983.db2.gz VTFJNRYKQDJWQR-UHFFFAOYSA-N 0 0 192.218 1.106 1 0 ADAFRN CCCc1cnc(C(=O)OC)nc1 238758215 1169422063 /nfs/dbraw/zinc/42/20/63/1169422063.db2.gz QEJMBFZEGUIICO-UHFFFAOYSA-N 0 0 180.207 1.216 1 0 ADAFRN C[C@H]1CC[C@](O)(C2CC2)C[C@@H]1O 13429394 571701474 /nfs/dbraw/zinc/70/14/74/571701474.db2.gz NTSNDVXMQVLQPO-UJNFCWOMSA-N 0 0 170.252 1.308 1 0 endogenous,in-man ADAFRN C[C@H]1CC[C@@](O)(C2CC2)C[C@@H]1O 13429398 571701487 /nfs/dbraw/zinc/70/14/87/571701487.db2.gz NTSNDVXMQVLQPO-HGNGGELXSA-N 0 0 170.252 1.308 1 0 endogenous,in-man ADAFRN C[C@H]1COC(=O)[C@H]2[C@H]1CC[C@H]2C 13480057 571702022 /nfs/dbraw/zinc/70/20/22/571702022.db2.gz LSRNBGXEEKNZHN-RYPBNFRJSA-N 0 0 168.236 1.842 1 0 endogenous,in-man ADAFRN C[C@H]1CC[C@H]2[C@@H](C)COC(=O)[C@H]12 13480058 571702215 /nfs/dbraw/zinc/70/22/15/571702215.db2.gz LSRNBGXEEKNZHN-XSPKLOCKSA-N 0 0 168.236 1.842 1 0 endogenous,in-man ADAFRN C[C@H]1COC(=O)[C@@H]2[C@H](C)CC[C@H]12 13480059 571702221 /nfs/dbraw/zinc/70/22/21/571702221.db2.gz LSRNBGXEEKNZHN-BZNPZCIMSA-N 0 0 168.236 1.842 1 0 endogenous,in-man ADAFRN C[C@H]1CC[C@@H]2[C@@H](C)COC(=O)[C@H]12 13480060 571702283 /nfs/dbraw/zinc/70/22/83/571702283.db2.gz LSRNBGXEEKNZHN-RBXMUDONSA-N 0 0 168.236 1.842 1 0 endogenous,in-man ADAFRN CC(C)[C@H]1CC[C@@H](C)[C@@H](O)[C@@H]1O 14588469 571713422 /nfs/dbraw/zinc/71/34/22/571713422.db2.gz WQFGPARDTSBVLU-ZYUZMQFOSA-N 0 0 172.268 1.410 1 0 endogenous,in-man ADAFRN C/C=C/SO 14679881 571718140 /nfs/dbraw/zinc/71/81/40/571718140.db2.gz MJPOWQTYEJVYKF-NSCUHMNNSA-N 0 0 90.147 1.726 1 0 endogenous,in-man ADAFRN CC(C)[C@@]12C=C[C@](C)(O)[C@@H]1C2 14766723 571722623 /nfs/dbraw/zinc/72/26/23/571722623.db2.gz MSEVJTQZWWZGMP-GUBZILKMSA-N 0 0 152.237 1.970 1 0 endogenous,in-man ADAFRN CC(C)[C@]12C=C[C@](C)(O)[C@H]1C2 14766721 571722630 /nfs/dbraw/zinc/72/26/30/571722630.db2.gz MSEVJTQZWWZGMP-KXUCPTDWSA-N 0 0 152.237 1.970 1 0 endogenous,in-man ADAFRN CC1=C(C)[C@H]2C[C@@H]1C[C@@H]2O 15119522 571731831 /nfs/dbraw/zinc/73/18/31/571731831.db2.gz BRMSNMZILBBMIX-HLTSFMKQSA-N 0 0 138.210 1.724 1 0 endogenous,in-man ADAFRN C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)O 15119516 571731823 /nfs/dbraw/zinc/73/18/23/571731823.db2.gz DXAQHKPBQZSMSM-HXFLIBJXSA-N 0 0 140.226 1.803 1 0 endogenous,in-man ADAFRN C[C@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)O 15119517 571731882 /nfs/dbraw/zinc/73/18/82/571731882.db2.gz DXAQHKPBQZSMSM-KZVJFYERSA-N 0 0 140.226 1.803 1 0 endogenous,in-man ADAFRN CC1=C(C)[C@@H]2C[C@H]1C[C@@H]2O 15119523 571731922 /nfs/dbraw/zinc/73/19/22/571731922.db2.gz BRMSNMZILBBMIX-CIUDSAMLSA-N 0 0 138.210 1.724 1 0 endogenous,in-man ADAFRN C[C@@H]1C(=O)O[C@H]2C[C@H](C)CC[C@@H]21 34276223 571751039 /nfs/dbraw/zinc/75/10/39/571751039.db2.gz FGDINYRLQOKVQS-XAVMHZPKSA-N 0 0 168.236 1.984 1 0 endogenous,in-man ADAFRN C[C@@H]1CC[C@H]2[C@H](C1)OC(=O)[C@@H]2C 34276224 571751020 /nfs/dbraw/zinc/75/10/20/571751020.db2.gz FGDINYRLQOKVQS-BGZDPUMWSA-N 0 0 168.236 1.984 1 0 endogenous,in-man ADAFRN CCn1nc(C)c2c(C)cc(=O)oc21 27624601 571791087 /nfs/dbraw/zinc/79/10/87/571791087.db2.gz YSNFIWKRZYLBKW-UHFFFAOYSA-N 0 0 192.218 1.626 1 0 ADAFRN CC[C@H]1O[C@]2(C)OCC[C@H]1O2 100773211 571817639 /nfs/dbraw/zinc/81/76/39/571817639.db2.gz CWTQYXSFDFSPQG-PRJMDXOYSA-N 0 0 158.197 1.274 1 0 endogenous,in-man ADAFRN CC[C@@H]1O[C@]2(C)OCC[C@H]1O2 100773208 571817681 /nfs/dbraw/zinc/81/76/81/571817681.db2.gz CWTQYXSFDFSPQG-RNJXMRFFSA-N 0 0 158.197 1.274 1 0 endogenous,in-man ADAFRN C[C@@H]1S[C@@H]1C 5736045 571843320 /nfs/dbraw/zinc/84/33/20/571843320.db2.gz ZMJBHCIEMIVIFZ-ZXZARUISSA-N 0 0 88.175 1.510 1 0 endogenous,in-man ADAFRN CC(C)[C@H]1CCC(=O)O1 13462722 571944841 /nfs/dbraw/zinc/94/48/41/571944841.db2.gz XTFLBVQDKFPSCS-ZCFIWIBFSA-N 0 0 128.171 1.348 1 0 ADAFRN CCCP 59872922 571995935 /nfs/dbraw/zinc/99/59/35/571995935.db2.gz NNOBHPBYUHDMQF-UHFFFAOYSA-N 0 0 76.079 1.272 1 0 in-vitro ADAFRN C[C@H]1CC[C@@H](C)C(=O)O1 14723419 572017078 /nfs/dbraw/zinc/01/70/78/572017078.db2.gz QVPKQLPQAUWJAE-RITPCOANSA-N 0 0 128.171 1.348 1 0 ADAFRN CC(C)CC(NC=[NH2+])C(=O)[O-] 100389326 574418461 /nfs/dbraw/zinc/41/84/61/574418461.db2.gz RSOPOJKOKZGWEG-UHFFFAOYSA-N 0 0 158.201 1.514 1 0 endogenous,in-vitro ADAFRN CSCCC(NC=[NH2+])C(=O)[O-] 100389334 574418443 /nfs/dbraw/zinc/41/84/43/574418443.db2.gz VIRUADXDIVIRPQ-UHFFFAOYSA-N 0 0 176.241 1.221 1 0 endogenous,in-vitro ADAFRN CC[C@@H](C)C(NC=[NH2+])C(=O)[O-] 100389318 574418446 /nfs/dbraw/zinc/41/84/46/574418446.db2.gz IZVTXUGUQSJEQE-RXMQYKEDSA-N 0 0 158.201 1.514 1 0 endogenous,in-vitro ADAFRN [NH2+]=CNC(Cc1ccccc1)C(=O)[O-] 100389337 574418467 /nfs/dbraw/zinc/41/84/67/574418467.db2.gz ADTJUBBRUNUOOY-UHFFFAOYSA-N 0 0 192.218 1.711 1 0 endogenous,in-vitro ADAFRN CC[C@H](C)C(NC=[NH2+])C(=O)[O-] 100389321 574418468 /nfs/dbraw/zinc/41/84/68/574418468.db2.gz IZVTXUGUQSJEQE-YFKPBYRVSA-N 0 0 158.201 1.514 1 0 endogenous,in-vitro ADAFRN CC(C)C(NC=[NH2+])C(=O)[O-] 100389364 574418481 /nfs/dbraw/zinc/41/84/81/574418481.db2.gz LATDVTBKFFZLNQ-UHFFFAOYSA-N 0 0 144.174 1.124 1 0 endogenous,in-vitro ADAFRN COC(=O)CC=C(C)C 14592837 1188766286 /nfs/dbraw/zinc/76/62/86/1188766286.db2.gz UBZQAEZHQYZZJG-UHFFFAOYSA-N 0 0 128.171 1.516 1 0 ADAFRN Cc1ccc2[nH]c(CCO)nc2c1C 586894416 1188823255 /nfs/dbraw/zinc/82/32/55/1188823255.db2.gz DJQJIQOVTYLEDR-UHFFFAOYSA-N 0 0 190.246 1.715 1 0 ADAFRN Cc1cc(C)c2nc(CCO)[nH]c2c1 586894778 1188823315 /nfs/dbraw/zinc/82/33/15/1188823315.db2.gz USRMXGPSGKIZCT-UHFFFAOYSA-N 0 0 190.246 1.715 1 0 ADAFRN OCCc1nc2c(F)cc(F)cc2[nH]1 586894520 1188823381 /nfs/dbraw/zinc/82/33/81/1188823381.db2.gz JQEQFIWLDAADCF-UHFFFAOYSA-N 0 0 198.172 1.376 1 0 ADAFRN Cc1c(F)ccc2[nH]c(CCO)nc12 586894512 1188823390 /nfs/dbraw/zinc/82/33/90/1188823390.db2.gz JLBDVXJLOQSQFV-UHFFFAOYSA-N 0 0 194.209 1.545 1 0 ADAFRN OCCc1nc2cc(F)c(F)cc2[nH]1 586894546 1188823444 /nfs/dbraw/zinc/82/34/44/1188823444.db2.gz LEPSEOLGOOELPS-UHFFFAOYSA-N 0 0 198.172 1.376 1 0 ADAFRN O=C1CCCN(c2cccc(F)c2)N1 180060 132178413 /nfs/dbraw/zinc/17/84/13/132178413.db2.gz UZKHQRMHFYXZCS-UHFFFAOYSA-N 0 0 194.209 1.457 1 0 ADAFRN c1ccc(N2CCCCN2)cc1 28765101 132186444 /nfs/dbraw/zinc/18/64/44/132186444.db2.gz JRSOUTCQLHRWDN-UHFFFAOYSA-N 0 0 162.236 1.791 1 0 ADAFRN Cc1ccccc1N1CCCC(=O)N1 28767050 132186536 /nfs/dbraw/zinc/18/65/36/132186536.db2.gz XDCQPSHQRZRJQZ-UHFFFAOYSA-N 0 0 190.246 1.626 1 0 ADAFRN Cc1cccc(N2CCCC(=O)N2)c1 28768221 132186809 /nfs/dbraw/zinc/18/68/09/132186809.db2.gz QUZPQHKSCMJQCK-UHFFFAOYSA-N 0 0 190.246 1.626 1 0 ADAFRN C[C@@H]1CCC(=O)N(c2ccccc2)N1 28766181 132187046 /nfs/dbraw/zinc/18/70/46/132187046.db2.gz BZBUILWJEMDUPL-SECBINFHSA-N 0 0 190.246 1.707 1 0 ADAFRN C[C@H]1CCC(=O)N(c2ccccc2)N1 28766183 132187065 /nfs/dbraw/zinc/18/70/65/132187065.db2.gz BZBUILWJEMDUPL-VIFPVBQESA-N 0 0 190.246 1.707 1 0 ADAFRN Cc1ccc(N2CCCC(=O)N2)cc1 28767746 132187073 /nfs/dbraw/zinc/18/70/73/132187073.db2.gz UTPUXQHLUGNAMC-UHFFFAOYSA-N 0 0 190.246 1.626 1 0 ADAFRN C/C(Br)=C1\C=CC(=O)O1 169328180 166056163 /nfs/dbraw/zinc/05/61/63/166056163.db2.gz MYOJEXBRCGFCOU-PLNGDYQASA-N 0 0 189.008 1.726 1 0 ADAFRN C/C=C/CCc1nccnc1OC 26726894 166062608 /nfs/dbraw/zinc/06/26/08/166062608.db2.gz HQXDBASKSLHWNE-ONEGZZNKSA-N 0 0 178.235 1.994 1 0 ADAFRN C/C=C/[C@H](OC(C)=O)[C@@H]1CCC(=O)O1 96328379 166065598 /nfs/dbraw/zinc/06/55/98/166065598.db2.gz CZPOEHZDDLQDLE-FBFNWGNUSA-N 0 0 198.218 1.200 1 0 ADAFRN C/C=C/c1cccc(=O)o1 85553077 166066413 /nfs/dbraw/zinc/06/64/13/166066413.db2.gz IMJOSRPWZSPQMC-DUXPYHPUSA-N 0 0 136.150 1.673 1 0 ADAFRN C/C=C/c1cc(C)cc(=O)o1 103203551 166067337 /nfs/dbraw/zinc/06/73/37/166067337.db2.gz JFZBGKBKKHXCAU-ONEGZZNKSA-N 0 0 150.177 1.981 1 0 ADAFRN C1=C(c2cccnc2)[C@@H]2CC[C@H]1[NH2+]2 73224261 166073334 /nfs/dbraw/zinc/07/33/34/166073334.db2.gz QVBQUTFORMWQMO-KOLCDFICSA-N 0 0 172.231 1.599 1 0 ADAFRN C1=C(c2ccco2)[C@H]2CC[C@@H]1[NH2+]2 73224386 166073517 /nfs/dbraw/zinc/07/35/17/166073517.db2.gz OMOHAVZPKKCTCO-IONNQARKSA-N 0 0 161.204 1.797 1 0 ADAFRN C1=C(c2cccnc2)[C@H]2CC[C@@H]1[NH2+]2 73224262 166073846 /nfs/dbraw/zinc/07/38/46/166073846.db2.gz QVBQUTFORMWQMO-GXSJLCMTSA-N 0 0 172.231 1.599 1 0 ADAFRN C1=CC2=CC=CC2=C1 64622638 166074359 /nfs/dbraw/zinc/07/43/59/166074359.db2.gz GUVXZFRDPCKWEM-UHFFFAOYSA-N 0 0 102.136 1.979 1 0 in-vitro ADAFRN C1=C(c2ccccn2)[C@H]2CC[C@@H]1[NH2+]2 73274094 166074690 /nfs/dbraw/zinc/07/46/90/166074690.db2.gz MXYVOXCKYBQWHZ-GZMMTYOYSA-N 0 0 172.231 1.599 1 0 ADAFRN C1=CSCS1 33830853 166077245 /nfs/dbraw/zinc/07/72/45/166077245.db2.gz IVJFXSLMUSQZMC-UHFFFAOYSA-N 0 0 104.199 1.895 1 0 biogenic,in-vitro ADAFRN C1=C[C@@H]2C=C[C@H]2C1 64624375 166077690 /nfs/dbraw/zinc/07/76/90/166077690.db2.gz PZWQRDVVVKIYLX-RNFRBKRXSA-N 0 0 92.141 1.749 1 0 in-vitro ADAFRN C1=COC=CC1 5133354 166078637 /nfs/dbraw/zinc/07/86/37/166078637.db2.gz MRUWJENAYHTDQG-UHFFFAOYSA-N 0 0 82.102 1.434 1 0 in-vitro ADAFRN C1=C[C@@H]2C=C[C@@H]2C1 64624372 166078664 /nfs/dbraw/zinc/07/86/64/166078664.db2.gz PZWQRDVVVKIYLX-RQJHMYQMSA-N 0 0 92.141 1.749 1 0 in-vitro ADAFRN C1=C[C@H]2N[C@@H]1c1cnccc12 28864665 166079222 /nfs/dbraw/zinc/07/92/22/166079222.db2.gz TVUICQBXCFWNFY-BDAKNGLRSA-N 0 0 144.177 1.337 1 0 ADAFRN C1=C[C@H]2C=C[C@@H]2C1 64624370 166079267 /nfs/dbraw/zinc/07/92/67/166079267.db2.gz PZWQRDVVVKIYLX-BQBZGAKWSA-N 0 0 92.141 1.749 1 0 in-vitro ADAFRN C1=Cc2cc3c(cc2=C1)C=CC=3 64622636 166079376 /nfs/dbraw/zinc/07/93/76/166079376.db2.gz WEMQMWWWCBYPOV-UHFFFAOYSA-N 0 0 152.196 1.301 1 0 in-vitro ADAFRN C1=C[C@H]2C=C[C@H]2C1 64624373 166079442 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